4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide

C12H18BrN5O2 — CID 83105980

IUPAC4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1c1nc(NC)ncc1Br
InChIInChI=1S/C12H18BrN5O2/c1-3-15-11(19)9-7-20-5-4-18(9)10-8(13)6-16-12(14-2)17-10/h6,9H,3-5,7H2,1-2H3,(H,15,19)(H,14,16,17)
InChIKeyMNUBOZVVVKPMBA-UHFFFAOYSA-N
MW344.21 g/mol
LogP0.62
Rot. Bonds4

About 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide

4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide (PubChem CID 83105980) has the molecular formula C12H18BrN5O2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide
PubChem CID83105980
Molecular FormulaC12H18BrN5O2
Molecular Weight344.21 g/mol
Exact Mass343.06
IUPAC Name4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1c1nc(NC)ncc1Br
InChIInChI=1S/C12H18BrN5O2/c1-3-15-11(19)9-7-20-5-4-18(9)10-8(13)6-16-12(14-2)17-10/h6,9H,3-5,7H2,1-2H3,(H,15,19)(H,14,16,17)
InChIKeyMNUBOZVVVKPMBA-UHFFFAOYSA-N
XLogP0.62
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide?
The IUPAC name of 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide (CID 83105980) is 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide.
What is the SMILES notation for 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide?
The canonical SMILES for 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide is CCNC(=O)C1COCCN1c1nc(NC)ncc1Br.
What is the InChIKey of 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide?
The InChIKey is MNUBOZVVVKPMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O2/c1-3-15-11(19)9-7-20-5-4-18(9)10-8(13)6-16-12(14-2)17-10/h6,9H,3-5,7H2,1-2H3,(H,15,19)(H,14,16,17).
What are the key properties of 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide?
4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide has a molecular weight of 344.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(methylamino)pyrimidin-4-yl]-N-ethylmorpholine-3-carboxamide is sourced from PubChem (CID 83105980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).